Dear wien2k users, I am running wien version 9.2 on a machine of type cluster with operating system Centos 5.4, fortran compiler ifort and math libraries intel mkl.
The purpose of my calculations in to get the magnetic property of Fe doped Zn. I generate the structure of FeZn35 by using the lattice parameter of pure Zn and making a supercell of 2x2x2, then substitutes a Zn atom with Fe atom. I use the exchange correlation of PBE-GGA and klist 11x11x11. In the process, I don't adopt any new structures provided in the Wien script *initialize calc.* and run the program by command line. After the scf calculation, it comes to that the system is magnetic with 2.54149 bohr magnetic moment. However, I did a calculation using another DFT software VASP with the same lattice parameter, the same exchange correlation, except k-mesh. In the VASP, the k-mesh is 8x8x8. But the result of VASP shows the system is nonmagnetism. Although in the calculations I did before, the results of the two software have something different within 0.1 bohr magnetic moment. The huge difference of the above result puzzled me. Any suggestion will be greatly appreciated! Thanks in advanced. Best regards, -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100514/ed31b011/attachment.htm>